| 1. |
- Almquist, Martin, et al.
(författare)
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Order-preserving interpolation for summation-by-parts operators at nonconforming grid interfaces
- 2019
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Ingår i: SIAM Journal of Scientific Computing. - : Society for Industrial and Applied Mathematics Publications. - 1064-8275 .- 1095-7197. ; 41:2, s. A1201-A1227
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Tidskriftsartikel (refereegranskat)abstract
- We study nonconforming grid interfaces for summation-by-parts finite difference methods applied to partial differential equations with second derivatives in space. To maintain energy stability, previous efforts have been forced to accept a reduction of the global convergence rate by one order, due to large truncation errors at the nonconforming interface. We avoid the order reduction by generalizing the interface treatment and introducing order-preserving interpolation operators. We prove that, given two diagonal-norm summation-by-parts schemes, order-preserving interpolation operators with the necessary properties are guaranteed to exist, regardless of the grid-point distributions along the interface. The new methods retain the stability and global accuracy properties of the underlying schemes for conforming interfaces.
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| 2. |
- Wang, Siyang, et al.
(författare)
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CONVERGENCE OF FINITE DIFFERENCE METHODS FOR THE WAVE EQUATION IN TWO SPACE DIMENSIONS
- 2018
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Ingår i: Mathematics of Computation. - : American Mathematical Society (AMS). - 0025-5718 .- 1088-6842. ; 87:314, s. 2737-2763
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Tidskriftsartikel (refereegranskat)abstract
- When using a finite difference method to solve an initial-boundary-value problem, the truncation error is often of lower order at a few grid points near boundaries than in the interior. Normal mode analysis is a powerful tool to analyze the effect of the large truncation error near boundaries on the overall convergence rate, and has been used in many research works for different equations. However, existing work only concerns problems in one space dimension. In this paper, we extend the analysis to problems in two space dimensions. The two dimensional analysis is based on a diagonalization procedure that decomposes a two dimensional problem to many one dimensional problems of the same type. We present a general framework of analyzing convergence for such one dimensional problems, and explain how to obtain the result for the corresponding two dimensional problem. In particular, we consider two kinds of truncation errors in two space dimensions: the truncation error along an entire boundary, and the truncation error localized at a few grid points close to a corner of the computational domain. The accuracy analysis is in a general framework, here applied to the second order wave equation. Numerical experiments corroborate our accuracy analysis.
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| 3. |
- Wolf, Matthew J., et al.
(författare)
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STM Images of Anionic Defects at CeO2(111)-A Theoretical Perspective
- 2019
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Ingår i: Frontiers in Chemistry. - : FRONTIERS MEDIA SA. - 2296-2646. ; 7
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Tidskriftsartikel (refereegranskat)abstract
- We present a theoretically oriented analysis of the appearance and properties of plausible candidates for the anionic defects observed in scanning tunneling microscopy (STM) experiments on CeO2(111). The simulations are based on density functional theory (DFT) and cover oxygen vacancies, fluorine impurities and hydroxyl groups in the surface and sub-surface layers. In the surface layer, all three appear as missing spots in the oxygen sublattice in filled state simulated STM images, but they are distinguishable in empty state images, where surface oxygen vacancies and hydroxyls appear as, respectively, diffuse and sharp bright features at oxygen sites, while fluorine defects appear as triangles of darkened Ce ions. In the sub-surface layer, all three defects present more complex patterns, with different combinations of brightened oxygen ion triangles and/or darkened Ce ion triangles, so we provide image maps to support experimental identification. We also discuss other properties that could be used to distinguish the defects, namely their diffusion rates and distributions.
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| 4. |
- Berner, Simon, et al.
(författare)
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Electronic and structural studies of immobilized thiol-derivatized cobalt porphyrins on gold surfaces
- 2007
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Ingår i: Applied Surface Science. - : Elsevier BV. - 0169-4332 .- 1873-5584. ; 253:18, s. 7540-7548
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Tidskriftsartikel (refereegranskat)abstract
- The immobilisation of thiol-derivatized cobalt porphyrins on gold surfaces has been studied in detail by means of combined scanning tunnelling microscopy (STM) and X-ray photoelectron spectroscopy (XPS). S-thioacetyl has been used as a protective group for the thiol. Different routes for deprotection of the acetyl groups were performed in acidic and in basic conditions. The results show the formation of monolayer films for the different preparation schemes. The immobilisation of the molecules on the gold surface takes place through the thiol-linkers by the formation of multiple thiolate bonds. In the case of layers formed with protected porphyrins approximately 60% of the linkers are bonded to the gold surface whereas for deprotected layers the amount of bonded linkers is increased up to about 80%. STM measurements revealed that the molecules arrange in a disordered overlayer and do not exhibit mobility on the gold surface. Annealing experiments have been performed in order to test the stability of the porphyrin layers. Disordered patterns have been observed in the STM images after annealing at T = 400 °C. XPS revealed that the sulphur content disappeared completely after annealing at T = 180 °C and that the molecules did undergo significant modifications.
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| 5. |
- Kullgren, Jolla, 1978-, et al.
(författare)
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Many competing ceria (110) oxygen vacancy structures : From small to large supercells
- 2012
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 137:4, s. 044705-
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Tidskriftsartikel (refereegranskat)abstract
- We present periodic "DFT+U" studies of single oxygen vacancies on the CeO2(110) surface using a number of different supercells, finding a range of different local minimum structures for the vacancy and its two accompanying Ce(III) ions. We find three different geometrical structures in combination with a variety of different Ce(III) localization patterns, several of which have not been studied before. The desired trapping of electrons was achieved in a two-stage optimization procedure. We find that the surface oxygen nearest to the vacancy either moves within the plane towards the vacancy, or rises out of the surface into either a symmetric or an unsymmetric bridge structure. Results are shown in seven slab geometry supercells, p(2 x 1), p(2 x 2), p(2 x 3), p(3 x 2), p(2 x 4), p(4 x 2), and p(3 x 3), and indicate that the choice of supercell can affect the results qualitatively and quantitatively. An unsymmetric bridge structure with one nearest and one next-nearest neighbour Ce(III) ion (a combination of localizations not previously found) is the ground state in all (but one) of the supercells studied here, and the relative stability of other structures depends strongly on supercell size. Within any one supercell the formation energies of the different vacancy structures differ by up to 0.5 eV, but the same structure can vary by up to similar to 1 eV between supercells. Furthermore, finite size scaling suggests that the remaining errors (compared to still larger supercells) can also be similar to 1 eV for some vacancy structures.
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| 6. |
- Nilson, Katharina, et al.
(författare)
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STM and XPS characterization of Zinc Phthalocyanine on InSb(001)
- 2008
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Ingår i: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 602:2, s. 452-459
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Tidskriftsartikel (refereegranskat)abstract
- Zinc phthalocyanine (ZnPc) adsorbed on the InSb(0 0 1)-c(8 x 2) surface has been studied by scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS). Coverages from sub-monolayer to monolayer (ML) have been investigated. The molecules form ordered structures on the reconstructed rows of the surface with the molecular plane parallel to the surface. A change in the electronic structure between the sub-ML and higher coverages has been observed. Moreover, in order to study the influence of annealing on the electronic and geometric structures, the samples have been heated to elevated temperatures (about 640 K). In addition, multi-layer ZnPc films have been characterized by XPS measurements.
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| 7. |
- Berner, Simon, et al.
(författare)
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Activity boost of a biomimetic oxidation catalyst by immobilization onto a gold surface
- 2006
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Ingår i: Journal of Catalysis. - : Elsevier BV. - 0021-9517 .- 1090-2694. ; 244:1, s. 86-91
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Tidskriftsartikel (refereegranskat)abstract
- Thiol-functionalized cobalt porphyrins were used as a model system for investigating catalytic activity in homogeneous and heterogeneous oxidation catalysis. Self-assemble monolayers of thiol-functionalized cobalt porphyrins were prepared on a gold surface and served as heterogenous catalysts. These immoblilized molecules prevented the strong inactivation observed for their homogeneous congener. As a result, the turnover number per molecule in heterogeneous catalysis was at least 100 times higher than that of the corresponding homogeneous catalyst. It is atypical for a heterogenized catalyst to outperform its homogeneous congener. The properties of the molecular layers were characterized on the molecular level by means of X-ray photoelectorn spectroscopy (XPS) and scanning tunneling microscopy (STM). The results demonstrate that the performance of these biomimetic catalysts can be dramatically improved if the catalyst arangement can be controlled on the molecular level.
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| 8. |
- Castleton, Christopher, 1969-, et al.
(författare)
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Benchmarking Density Functional Theory Functionals for Polarons in Oxides : Properties of CeO2
- 2019
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Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society. - 1932-7447 .- 1932-7455. ; 123:9, s. 5164-5175
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Tidskriftsartikel (refereegranskat)abstract
- We examine methods for studying polarons in metal oxides with density functional theory (DFT), using the example of cerium dioxide and the functionals, local density approximation + U (LDA+U), generalized gradient approximation + U (GGA+U) in the Perdew-Burke-Ernzerhof parametrization (PBE+U), as well as the hybrid functionals B3LYP, Heyd?Scuseria?Ernzerhof (HSE)03, HSE06, and PBE0. We contrast the four polaron energies commonly reported in different parts of the literature: formation energy, localization/relaxation energy, density-of-states level, and polaron-hopping activation barrier. Qualitatively, all these functionals predict "small" (Holstein) polarons on the scale of a single lattice site, although LDA+U and GGA+U are more effective than the hybrids at localizing the Ce 4f electrons. The improvements over pure LDA/GGA appear because of changes in the filled Ce 4f states when using LDA/GGA+U but due to changes in the empty Ce 4f states when using the hybrids. DFT is shown to have sufficient correlation to predict both adiabatic and (approximate) diabatic hopping barriers. Overall, LDA+U = 6 eV provides the best description in comparison to the experiment, followed by GGA+U = 5 eV. The hybrids are worse, tending to overestimate the gap and significantly underestimate the polaron-hopping barriers.
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| 9. |
- Cornelissen, Johannes H C, et al.
(författare)
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Global negative vegetation feedback to climate warming responses of leaf litter decomposition rates in cold biomes
- 2007
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Ingår i: Ecology Letters. - : Wiley. - 1461-023X .- 1461-0248. ; 10:7, s. 619-627
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Tidskriftsartikel (refereegranskat)abstract
- Whether climate change will turn cold biomes from large long-term carbon sinks into sources is hotly debated because of the great potential for ecosystem-mediated feedbacks to global climate. Critical are the direction, magnitude and generality of climate responses of plant litter decomposition. Here, we present the first quantitative analysis of the major climate-change-related drivers of litter decomposition rates in cold northern biomes worldwide.Leaf litters collected from the predominant species in 33 global change manipulation experiments in circum-arctic-alpine ecosystems were incubated simultaneously in two contrasting arctic life zones. We demonstrate that longer-term, large-scale changes to leaf litter decomposition will be driven primarily by both direct warming effects and concomitant shifts in plant growth form composition, with a much smaller role for changes in litter quality within species. Specifically, the ongoing warming-induced expansion of shrubs with recalcitrant leaf litter across cold biomes would constitute a negative feedback to global warming. Depending on the strength of other (previously reported) positive feedbacks of shrub expansion on soil carbon turnover, this may partly counteract direct warming enhancement of litter decomposition.
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| 10. |
- Fersman, Elena, et al.
(författare)
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Task Automata : Schedulability, Decidability and Undecidability
- 2007
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Ingår i: Information and Computation. - : Elsevier. - 0890-5401 .- 1090-2651. ; 205:8, s. 1149-1172
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Tidskriftsartikel (refereegranskat)abstract
- We present a model, task automata, for real time systems with non-uniformly recurring computation tasks. It is an extended version of timed automata with asynchronous processes that are computation tasks generated (or triggered) by timed events. Compared with classical task models for real time systems, task automata may be used to describe tasks (1) that are generated non-deterministically according to timing constraints in timed automata, (2) that may have interval execution times representing the best case and the worst case execution times, and (3) whose completion times may influence the releases of task instances. We generalize the classical notion of schedulability to task automata. A task automaton is schedulable if there exists a scheduling strategy such that all possible sequences of events generated by the automaton are schedulable in the sense that all associated tasks can be computed within their deadlines. Our first technical result is that the schedulability for a given scheduling strategy can be checked algorithmically for the class of task automata when the best case and the worst case execution times of tasks are equal. The proof is based on a decidable class of suspension automata: timed automata with bounded subtraction in which clocks may be updated by subtractions within a bounded zone. We shall also study the borderline between decidable and undecidable cases. Our second technical result shows that the schedulability checking problem will be undecidable if the following three conditions hold: (1) the execution times of tasks are intervals, (2) the precise finishing time of a task instance may influence new task releases, and (3) a task is allowed to preempt another running task.
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